[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C18H27NO4 — CID 2998496

IUPAC[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccn2C)C1
InChIInChI=1S/C18H27NO4/c1-12(2)14-8-7-13(3)10-16(14)23-17(20)11-22-18(21)15-6-5-9-19(15)4/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3
InChIKeyMDNDDGAMPQNOTB-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.19
Rot. Bonds5

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2998496) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2998496
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccn2C)C1
InChIInChI=1S/C18H27NO4/c1-12(2)14-8-7-13(3)10-16(14)23-17(20)11-22-18(21)15-6-5-9-19(15)4/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3
InChIKeyMDNDDGAMPQNOTB-UHFFFAOYSA-N
XLogP3.19
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2998496) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccn2C)C1.
What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is MDNDDGAMPQNOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)14-8-7-13(3)10-16(14)23-17(20)11-22-18(21)15-6-5-9-19(15)4/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3.
What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2998496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).